1,4-dibenzylanthracene-9,10-dione;1,5-dibenzylanthracene-9,10-dione

C56H40O4 — CID 159427852

IUPAC1,4-dibenzylanthracene-9,10-dione;1,5-dibenzylanthracene-9,10-dione
SMILESO=C1c2cccc(Cc3ccccc3)c2C(=O)c2cccc(Cc3ccccc3)c21.O=C1c2ccccc2C(=O)c2c(Cc3ccccc3)ccc(Cc3ccccc3)c21
InChIInChI=1S/2C28H20O2/c29-27-24-16-8-14-22(18-20-11-5-2-6-12-20)26(24)28(30)23-15-7-13-21(25(23)27)17-19-9-3-1-4-10-19;29-27-23-13-7-8-14-24(23)28(30)26-22(18-20-11-5-2-6-12-20)16-15-21(25(26)27)17-19-9-3-1-4-10-19/h2*1-16H,17-18H2
InChIKeyLQPDMOMXJOLZTB-UHFFFAOYSA-N
MW776.93 g/mol
LogP11.29
Rot. Bonds8

About 1,4-dibenzylanthracene-9,10-dione;1,5-dibenzylanthracene-9,10-dione

1,4-dibenzylanthracene-9,10-dione;1,5-dibenzylanthracene-9,10-dione (PubChem CID 159427852) has the molecular formula C56H40O4 and a molecular weight of 776.93 g/mol. Its IUPAC name is 1,4-dibenzylanthracene-9,10-dione;1,5-dibenzylanthracene-9,10-dione.

Molecular Properties

Compound Name1,4-dibenzylanthracene-9,10-dione;1,5-dibenzylanthracene-9,10-dione
PubChem CID159427852
Molecular FormulaC56H40O4
Molecular Weight776.93 g/mol
Exact Mass776.29
IUPAC Name1,4-dibenzylanthracene-9,10-dione;1,5-dibenzylanthracene-9,10-dione
SMILESO=C1c2cccc(Cc3ccccc3)c2C(=O)c2cccc(Cc3ccccc3)c21.O=C1c2ccccc2C(=O)c2c(Cc3ccccc3)ccc(Cc3ccccc3)c21
InChIInChI=1S/2C28H20O2/c29-27-24-16-8-14-22(18-20-11-5-2-6-12-20)26(24)28(30)23-15-7-13-21(25(23)27)17-19-9-3-1-4-10-19;29-27-23-13-7-8-14-24(23)28(30)26-22(18-20-11-5-2-6-12-20)16-15-21(25(26)27)17-19-9-3-1-4-10-19/h2*1-16H,17-18H2
InChIKeyLQPDMOMXJOLZTB-UHFFFAOYSA-N
XLogP11.29
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.93
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dibenzylanthracene-9,10-dione;1,5-dibenzylanthracene-9,10-dione?
The IUPAC name of 1,4-dibenzylanthracene-9,10-dione;1,5-dibenzylanthracene-9,10-dione (CID 159427852) is 1,4-dibenzylanthracene-9,10-dione;1,5-dibenzylanthracene-9,10-dione.
What is the SMILES notation for 1,4-dibenzylanthracene-9,10-dione;1,5-dibenzylanthracene-9,10-dione?
The canonical SMILES for 1,4-dibenzylanthracene-9,10-dione;1,5-dibenzylanthracene-9,10-dione is O=C1c2cccc(Cc3ccccc3)c2C(=O)c2cccc(Cc3ccccc3)c21.O=C1c2ccccc2C(=O)c2c(Cc3ccccc3)ccc(Cc3ccccc3)c21.
What is the InChIKey of 1,4-dibenzylanthracene-9,10-dione;1,5-dibenzylanthracene-9,10-dione?
The InChIKey is LQPDMOMXJOLZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H20O2/c29-27-24-16-8-14-22(18-20-11-5-2-6-12-20)26(24)28(30)23-15-7-13-21(25(23)27)17-19-9-3-1-4-10-19;29-27-23-13-7-8-14-24(23)28(30)26-22(18-20-11-5-2-6-12-20)16-15-21(25(26)27)17-19-9-3-1-4-10-19/h2*1-16H,17-18H2.
What are the key properties of 1,4-dibenzylanthracene-9,10-dione;1,5-dibenzylanthracene-9,10-dione?
1,4-dibenzylanthracene-9,10-dione;1,5-dibenzylanthracene-9,10-dione has a molecular weight of 776.93 g/mol, XLogP of 11.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibenzylanthracene-9,10-dione;1,5-dibenzylanthracene-9,10-dione is sourced from PubChem (CID 159427852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).